ChemSpider 2D Image | S-Butyl 3-oxobutanethioate | C8H14O2S

S-Butyl 3-oxobutanethioate

  • Molecular FormulaC8H14O2S
  • Average mass174.261 Da
  • Monoisotopic mass174.071457 Da
  • ChemSpider ID485897

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Oxobutanethioate de S-butyle [French] [ACD/IUPAC Name]
Butanethioic acid, 3-oxo-, S-butyl ester [ACD/Index Name]
S-Butyl 3-oxobutanethioate [ACD/IUPAC Name]
S-Butyl-3-oxobutanthioat [German] [ACD/IUPAC Name]
15780-63-9 [RN]
3-Oxobutanethioic acid S-butyl ester
Acetoacetic acid, 1-thio-, S-butyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 245.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 93.7±12.7 °C
Index of Refraction: 1.471
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.67
ACD/KOC (pH 5.5): 249.48
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.17
ACD/KOC (pH 7.4): 241.51
Polar Surface Area: 59 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 168.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0142  (Modified Grain method)
    Subcooled liquid VP: 0.0188 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.702e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22155 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.913E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -5.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7798
   Biowin2 (Non-Linear Model)     :   0.8727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0899  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8432  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5099
   Biowin6 (MITI Non-Linear Model):   0.5213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0713
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.51 Pa (0.0188 mm Hg)
  Log Koa (Koawin est  ): 6.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  2.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-005 
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  2.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0667 E-12 cm3/molecule-sec
      Half-Life =     1.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7872  hours   (328 days)
    Half-Life from Model Lake : 8.599E+004  hours   (3583 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28            28.3         1000       
   Water     40.7            360          1000       
   Soil      57.9            720          1000       
   Sediment  0.0775          3.24e+003    0          
     Persistence Time: 456 hr

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